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ENAMINE-ZINC07064365

 MMsINC code: MMs01722364
Type: Neutral
Formula: C18H11N3O4S
SMILES:   s1c2c(nc1NC(=O)c1oc(cc1)-c1ccc([N+](=O)[O-])cc1)cccc2
InChI:   InChI=1/C18H11N3O4S/c22-17(20-18-19-13-3-1-2-4-16(13)26-18)15-10-9-14(25-15)11-5-7-12(8-6-11)21(23)24/h1-10H,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.369 g/mol  logS: -7.5787  SlogP: 4.7168  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.82388e-07  Sterimol/B1: 2.18355  Sterimol/B2: 2.18644  Sterimol/B3: 3.34985
  Sterimol/B4: 6.99627  Sterimol/L: 20.5344 
 
 Surface and Volume Properties
  Accessible surface: 601.343  Positive charged surface: 271.784  Negative charged surface: 329.559  Volume: 311.375
  Hydrophobic surface: 430.816  Hydrophilic surface: 170.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.